USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A1118 ASN : amide:sc= -0.159 K(o=-0.089,f=-4.7!) USER MOD Set 1.2: A1138 SER OG : rot -123:sc= 0.0704 USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A1113 GLN : amide:sc= -1.6 K(o=-1.6,f=-8.4!) USER MOD Single : A1114 TYR OH : rot 180:sc= 0 USER MOD Single : A1115 THR OG1 : rot -98:sc= 0.391 USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.81) USER MOD Single : A1123 SER OG : rot 180:sc= 0.165 USER MOD Single : A1124 LYS NZ :NH3+ 141:sc= 1.19 (180deg=0.525) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1128 CYS SG : rot -53:sc= -0.127 USER MOD Single : A1130 THR OG1 : rot 8:sc= 1.04 USER MOD Single : A1132 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A1141 LYS NZ :NH3+ 168:sc= 2.33 (180deg=2.11) USER MOD Single : A1142 ASN : amide:sc= -0.0233 X(o=-0.023,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 12.336 1.905 0.607 1.00 0.72 N ATOM 81 CA CYS A1109 12.535 1.690 -0.814 1.00 0.49 C ATOM 82 C CYS A1109 12.792 3.009 -1.529 1.00 0.46 C ATOM 83 O CYS A1109 12.983 4.044 -0.882 1.00 0.62 O ATOM 84 CB CYS A1109 11.318 0.979 -1.399 1.00 0.33 C ATOM 85 SG CYS A1109 10.980 -0.635 -0.623 1.00 0.47 S ATOM 0 HA CYS A1109 13.413 1.061 -0.959 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.443 1.619 -1.285 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.470 0.835 -2.469 1.00 0.33 H new ATOM 90 N LEU A1110 12.808 2.956 -2.854 1.00 0.34 N ATOM 91 CA LEU A1110 13.074 4.116 -3.704 1.00 0.32 C ATOM 92 C LEU A1110 12.179 5.303 -3.347 1.00 0.29 C ATOM 93 O LEU A1110 11.127 5.134 -2.727 1.00 0.30 O ATOM 94 CB LEU A1110 12.813 3.716 -5.151 1.00 0.28 C ATOM 95 CG LEU A1110 13.683 4.374 -6.217 1.00 0.38 C ATOM 96 CD1 LEU A1110 15.148 4.005 -6.028 1.00 0.52 C ATOM 97 CD2 LEU A1110 13.198 3.951 -7.594 1.00 0.39 C ATOM 0 H LEU A1110 12.635 2.098 -3.378 1.00 0.34 H new ATOM 0 HA LEU A1110 14.109 4.424 -3.555 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.936 2.636 -5.232 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.770 3.936 -5.381 1.00 0.28 H new ATOM 0 HG LEU A1110 13.600 5.457 -6.123 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.747 4.487 -6.801 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.484 4.340 -5.047 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.263 2.924 -6.101 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.818 4.420 -8.358 1.00 0.39 H new ATOM 0 HD22 LEU A1110 13.266 2.867 -7.687 1.00 0.39 H new ATOM 0 HD23 LEU A1110 12.162 4.262 -7.726 1.00 0.39 H new ATOM 109 N ASP A1111 12.586 6.496 -3.760 1.00 0.35 N ATOM 110 CA ASP A1111 11.781 7.697 -3.551 1.00 0.38 C ATOM 111 C ASP A1111 10.424 7.559 -4.239 1.00 0.32 C ATOM 112 O ASP A1111 9.397 7.986 -3.713 1.00 0.42 O ATOM 113 CB ASP A1111 12.517 8.928 -4.083 1.00 0.51 C ATOM 114 CG ASP A1111 11.697 10.200 -3.978 1.00 1.37 C ATOM 115 OD1 ASP A1111 11.598 10.762 -2.866 1.00 1.53 O ATOM 116 OD2 ASP A1111 11.126 10.633 -5.002 1.00 2.32 O ATOM 0 H ASP A1111 13.470 6.660 -4.242 1.00 0.35 H new ATOM 0 HA ASP A1111 11.617 7.820 -2.480 1.00 0.38 H new ATOM 0 HB2 ASP A1111 13.448 9.055 -3.530 1.00 0.51 H new ATOM 0 HB3 ASP A1111 12.786 8.761 -5.126 1.00 0.51 H new ATOM 121 N THR A1112 10.428 6.939 -5.409 1.00 0.28 N ATOM 122 CA THR A1112 9.202 6.711 -6.158 1.00 0.31 C ATOM 123 C THR A1112 8.597 5.344 -5.836 1.00 0.24 C ATOM 124 O THR A1112 7.544 4.977 -6.363 1.00 0.30 O ATOM 125 CB THR A1112 9.462 6.820 -7.670 1.00 0.42 C ATOM 126 OG1 THR A1112 10.664 6.113 -8.009 1.00 0.45 O ATOM 127 CG2 THR A1112 9.586 8.275 -8.092 1.00 0.52 C ATOM 0 H THR A1112 11.270 6.584 -5.862 1.00 0.28 H new ATOM 0 HA THR A1112 8.490 7.481 -5.860 1.00 0.31 H new ATOM 0 HB THR A1112 8.618 6.377 -8.198 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.824 6.184 -8.973 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.770 8.328 -9.165 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.662 8.802 -7.855 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.415 8.739 -7.558 1.00 0.52 H new ATOM 135 N GLN A1113 9.264 4.591 -4.969 1.00 0.18 N ATOM 136 CA GLN A1113 8.777 3.285 -4.573 1.00 0.17 C ATOM 137 C GLN A1113 8.080 3.324 -3.227 1.00 0.17 C ATOM 138 O GLN A1113 8.284 4.232 -2.419 1.00 0.23 O ATOM 139 CB GLN A1113 9.919 2.279 -4.510 1.00 0.17 C ATOM 140 CG GLN A1113 10.344 1.760 -5.866 1.00 0.23 C ATOM 141 CD GLN A1113 11.340 0.626 -5.764 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.131 0.561 -4.821 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.306 -0.281 -6.723 1.00 0.67 N ATOM 0 H GLN A1113 10.142 4.867 -4.530 1.00 0.18 H new ATOM 0 HA GLN A1113 8.055 2.978 -5.329 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.776 2.745 -4.024 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.617 1.438 -3.886 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.465 1.420 -6.413 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.783 2.574 -6.442 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.636 -0.191 -7.487 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.950 -1.072 -6.700 1.00 0.67 H new ATOM 152 N TYR A1114 7.262 2.317 -3.005 1.00 0.15 N ATOM 153 CA TYR A1114 6.578 2.137 -1.740 1.00 0.16 C ATOM 154 C TYR A1114 7.228 0.997 -0.987 1.00 0.15 C ATOM 155 O TYR A1114 7.717 0.042 -1.590 1.00 0.15 O ATOM 156 CB TYR A1114 5.098 1.822 -1.960 1.00 0.18 C ATOM 157 CG TYR A1114 4.296 1.593 -0.691 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.026 2.635 0.189 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.793 0.330 -0.382 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.284 2.426 1.338 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.050 0.113 0.767 1.00 0.26 C ATOM 162 CZ TYR A1114 2.799 1.166 1.621 1.00 0.34 C ATOM 163 OH TYR A1114 2.058 0.960 2.766 1.00 0.41 O ATOM 0 H TYR A1114 7.052 1.598 -3.697 1.00 0.15 H new ATOM 0 HA TYR A1114 6.651 3.061 -1.166 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.645 2.644 -2.515 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.020 0.934 -2.587 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.402 3.624 -0.028 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.986 -0.495 -1.051 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.085 3.247 2.011 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.671 -0.873 0.992 1.00 0.26 H new ATOM 0 HH TYR A1114 1.790 0.019 2.818 1.00 0.41 H new ATOM 173 N THR A1115 7.225 1.106 0.317 1.00 0.18 N ATOM 174 CA THR A1115 7.755 0.068 1.168 1.00 0.20 C ATOM 175 C THR A1115 6.600 -0.671 1.817 1.00 0.23 C ATOM 176 O THR A1115 6.027 -0.204 2.802 1.00 0.31 O ATOM 177 CB THR A1115 8.677 0.643 2.254 1.00 0.26 C ATOM 178 OG1 THR A1115 9.548 1.626 1.671 1.00 0.30 O ATOM 179 CG2 THR A1115 9.506 -0.460 2.896 1.00 0.27 C ATOM 0 H THR A1115 6.857 1.914 0.819 1.00 0.18 H new ATOM 0 HA THR A1115 8.348 -0.612 0.557 1.00 0.20 H new ATOM 0 HB THR A1115 8.062 1.106 3.025 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.418 1.219 1.479 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.152 -0.031 3.662 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.843 -1.196 3.351 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.118 -0.945 2.135 1.00 0.27 H new ATOM 187 N CYS A1116 6.242 -1.804 1.238 1.00 0.26 N ATOM 188 CA CYS A1116 5.110 -2.582 1.710 1.00 0.34 C ATOM 189 C CYS A1116 5.306 -3.008 3.158 1.00 0.40 C ATOM 190 O CYS A1116 6.429 -3.006 3.670 1.00 0.37 O ATOM 191 CB CYS A1116 4.920 -3.817 0.833 1.00 0.45 C ATOM 192 SG CYS A1116 4.888 -3.462 -0.952 1.00 0.65 S ATOM 0 H CYS A1116 6.723 -2.208 0.434 1.00 0.26 H new ATOM 0 HA CYS A1116 4.221 -1.954 1.651 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.725 -4.523 1.038 1.00 0.45 H new ATOM 0 HB3 CYS A1116 3.988 -4.308 1.112 1.00 0.45 H new ATOM 197 N ASP A1117 4.216 -3.385 3.809 1.00 0.56 N ATOM 198 CA ASP A1117 4.259 -3.854 5.191 1.00 0.69 C ATOM 199 C ASP A1117 5.201 -5.048 5.325 1.00 0.65 C ATOM 200 O ASP A1117 5.821 -5.260 6.364 1.00 0.71 O ATOM 201 CB ASP A1117 2.846 -4.232 5.642 1.00 0.93 C ATOM 202 CG ASP A1117 2.789 -4.797 7.043 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.350 -4.167 7.966 1.00 2.62 O ATOM 204 OD2 ASP A1117 2.155 -5.857 7.230 1.00 2.09 O ATOM 0 H ASP A1117 3.282 -3.376 3.400 1.00 0.56 H new ATOM 0 HA ASP A1117 4.638 -3.055 5.828 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.208 -3.350 5.589 1.00 0.93 H new ATOM 0 HB3 ASP A1117 2.435 -4.964 4.947 1.00 0.93 H new ATOM 209 N ASN A1118 5.337 -5.791 4.236 1.00 0.69 N ATOM 210 CA ASN A1118 6.181 -6.981 4.204 1.00 0.75 C ATOM 211 C ASN A1118 7.611 -6.628 3.789 1.00 0.59 C ATOM 212 O ASN A1118 8.377 -7.499 3.377 1.00 0.65 O ATOM 213 CB ASN A1118 5.601 -8.000 3.218 1.00 0.98 C ATOM 214 CG ASN A1118 4.107 -8.141 3.338 1.00 1.77 C ATOM 215 OD1 ASN A1118 3.350 -7.390 2.714 1.00 2.75 O ATOM 216 ND2 ASN A1118 3.670 -9.103 4.117 1.00 2.02 N ATOM 0 H ASN A1118 4.869 -5.589 3.353 1.00 0.69 H new ATOM 0 HA ASN A1118 6.206 -7.409 5.206 1.00 0.75 H new ATOM 0 HB2 ASN A1118 5.853 -7.699 2.201 1.00 0.98 H new ATOM 0 HB3 ASN A1118 6.068 -8.970 3.388 1.00 0.98 H new ATOM 0 HD21 ASN A1118 2.667 -9.255 4.226 1.00 2.02 H new ATOM 0 HD22 ASN A1118 4.333 -9.699 4.613 1.00 2.02 H new ATOM 223 N HIS A1119 7.954 -5.342 3.897 1.00 0.46 N ATOM 224 CA HIS A1119 9.262 -4.827 3.468 1.00 0.41 C ATOM 225 C HIS A1119 9.521 -5.163 2.001 1.00 0.44 C ATOM 226 O HIS A1119 10.558 -5.722 1.649 1.00 0.79 O ATOM 227 CB HIS A1119 10.401 -5.376 4.342 1.00 0.51 C ATOM 228 CG HIS A1119 10.445 -4.808 5.728 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.302 -5.578 6.862 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.647 -3.541 6.162 1.00 0.78 C ATOM 231 CE1 HIS A1119 10.412 -4.812 7.931 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.622 -3.572 7.534 1.00 0.93 N ATOM 0 H HIS A1119 7.336 -4.628 4.283 1.00 0.46 H new ATOM 0 HA HIS A1119 9.238 -3.744 3.585 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.302 -6.459 4.409 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.352 -5.173 3.849 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.799 -2.669 5.544 1.00 0.78 H new ATOM 0 HE1 HIS A1119 10.342 -5.144 8.956 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.746 -2.766 8.147 1.00 0.93 H new ATOM 241 N GLN A1120 8.563 -4.827 1.151 1.00 0.40 N ATOM 242 CA GLN A1120 8.678 -5.087 -0.278 1.00 0.38 C ATOM 243 C GLN A1120 8.685 -3.769 -1.036 1.00 0.29 C ATOM 244 O GLN A1120 8.002 -2.824 -0.644 1.00 0.39 O ATOM 245 CB GLN A1120 7.519 -5.975 -0.749 1.00 0.49 C ATOM 246 CG GLN A1120 7.600 -6.380 -2.213 1.00 0.50 C ATOM 247 CD GLN A1120 8.865 -7.150 -2.540 1.00 1.05 C ATOM 248 OE1 GLN A1120 9.423 -7.844 -1.690 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.325 -7.036 -3.776 1.00 1.51 N ATOM 0 H GLN A1120 7.693 -4.372 1.426 1.00 0.40 H new ATOM 0 HA GLN A1120 9.612 -5.612 -0.475 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.493 -6.875 -0.135 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.580 -5.447 -0.581 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.733 -6.991 -2.465 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.553 -5.487 -2.836 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.833 -6.451 -4.451 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.171 -7.534 -4.053 1.00 1.51 H new ATOM 258 N CYS A1121 9.467 -3.699 -2.102 1.00 0.21 N ATOM 259 CA CYS A1121 9.588 -2.474 -2.875 1.00 0.21 C ATOM 260 C CYS A1121 8.766 -2.538 -4.154 1.00 0.20 C ATOM 261 O CYS A1121 9.103 -3.268 -5.089 1.00 0.34 O ATOM 262 CB CYS A1121 11.057 -2.204 -3.200 1.00 0.34 C ATOM 263 SG CYS A1121 12.084 -1.932 -1.722 1.00 0.42 S ATOM 0 H CYS A1121 10.027 -4.477 -2.451 1.00 0.21 H new ATOM 0 HA CYS A1121 9.197 -1.655 -2.272 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.458 -3.047 -3.762 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.124 -1.329 -3.846 1.00 0.34 H new ATOM 268 N ILE A1122 7.679 -1.780 -4.177 1.00 0.15 N ATOM 269 CA ILE A1122 6.840 -1.663 -5.360 1.00 0.14 C ATOM 270 C ILE A1122 6.771 -0.210 -5.799 1.00 0.14 C ATOM 271 O ILE A1122 7.293 0.667 -5.119 1.00 0.18 O ATOM 272 CB ILE A1122 5.403 -2.160 -5.105 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.727 -1.312 -4.026 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.410 -3.632 -4.712 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.233 -1.527 -3.940 1.00 0.17 C ATOM 0 H ILE A1122 7.355 -1.232 -3.380 1.00 0.15 H new ATOM 0 HA ILE A1122 7.290 -2.284 -6.134 1.00 0.14 H new ATOM 0 HB ILE A1122 4.831 -2.057 -6.027 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.176 -1.542 -3.060 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.924 -0.259 -4.226 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.388 -3.966 -4.536 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.851 -4.221 -5.516 1.00 0.19 H new ATOM 0 HG23 ILE A1122 5.996 -3.763 -3.803 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.819 -0.895 -3.155 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.773 -1.269 -4.894 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.029 -2.573 -3.709 1.00 0.17 H new ATOM 287 N SER A1123 6.129 0.048 -6.923 1.00 0.16 N ATOM 288 CA SER A1123 5.901 1.415 -7.366 1.00 0.17 C ATOM 289 C SER A1123 4.773 2.037 -6.555 1.00 0.15 C ATOM 290 O SER A1123 3.814 1.358 -6.188 1.00 0.17 O ATOM 291 CB SER A1123 5.549 1.443 -8.857 1.00 0.24 C ATOM 292 OG SER A1123 5.138 2.740 -9.263 1.00 0.33 O ATOM 0 H SER A1123 5.756 -0.668 -7.546 1.00 0.16 H new ATOM 0 HA SER A1123 6.814 1.990 -7.214 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.414 1.132 -9.443 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.753 0.726 -9.059 1.00 0.24 H new ATOM 0 HG SER A1123 4.921 2.730 -10.219 1.00 0.33 H new ATOM 298 N LYS A1124 4.888 3.331 -6.275 1.00 0.17 N ATOM 299 CA LYS A1124 3.844 4.048 -5.558 1.00 0.19 C ATOM 300 C LYS A1124 2.563 4.107 -6.383 1.00 0.22 C ATOM 301 O LYS A1124 1.475 4.286 -5.838 1.00 0.25 O ATOM 302 CB LYS A1124 4.304 5.459 -5.188 1.00 0.23 C ATOM 303 CG LYS A1124 5.257 5.491 -4.004 1.00 0.25 C ATOM 304 CD LYS A1124 5.693 6.909 -3.671 1.00 0.25 C ATOM 305 CE LYS A1124 6.581 6.940 -2.438 1.00 0.30 C ATOM 306 NZ LYS A1124 7.124 8.298 -2.174 1.00 1.24 N ATOM 0 H LYS A1124 5.693 3.902 -6.534 1.00 0.17 H new ATOM 0 HA LYS A1124 3.637 3.503 -4.637 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.792 5.912 -6.051 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.431 6.070 -4.959 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.773 5.046 -3.135 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.134 4.883 -4.226 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.230 7.335 -4.519 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.814 7.532 -3.504 1.00 0.25 H new ATOM 0 HE2 LYS A1124 6.010 6.604 -1.572 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.406 6.239 -2.568 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.127 8.478 -1.150 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 8.096 8.360 -2.539 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.530 9.008 -2.648 1.00 1.24 H new ATOM 320 N ASN A1125 2.694 3.930 -7.695 1.00 0.24 N ATOM 321 CA ASN A1125 1.529 3.901 -8.575 1.00 0.28 C ATOM 322 C ASN A1125 0.831 2.549 -8.492 1.00 0.26 C ATOM 323 O ASN A1125 -0.278 2.376 -8.995 1.00 0.32 O ATOM 324 CB ASN A1125 1.928 4.196 -10.021 1.00 0.36 C ATOM 325 CG ASN A1125 2.481 5.596 -10.197 1.00 1.03 C ATOM 326 OD1 ASN A1125 3.682 5.820 -10.058 1.00 1.75 O ATOM 327 ND2 ASN A1125 1.614 6.549 -10.506 1.00 1.69 N ATOM 0 H ASN A1125 3.588 3.805 -8.170 1.00 0.24 H new ATOM 0 HA ASN A1125 0.838 4.676 -8.243 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.675 3.471 -10.343 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.060 4.068 -10.667 1.00 0.36 H new ATOM 0 HD21 ASN A1125 1.936 7.508 -10.637 1.00 1.69 H new ATOM 0 HD22 ASN A1125 0.625 6.324 -10.613 1.00 1.69 H new ATOM 334 N TRP A1126 1.492 1.590 -7.852 1.00 0.22 N ATOM 335 CA TRP A1126 0.929 0.260 -7.669 1.00 0.22 C ATOM 336 C TRP A1126 0.169 0.191 -6.355 1.00 0.20 C ATOM 337 O TRP A1126 -0.563 -0.756 -6.102 1.00 0.26 O ATOM 338 CB TRP A1126 2.027 -0.808 -7.661 1.00 0.25 C ATOM 339 CG TRP A1126 2.771 -0.955 -8.955 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.583 -0.244 -10.106 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.827 -1.885 -9.226 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.466 -0.667 -11.068 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.238 -1.675 -10.554 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.465 -2.872 -8.472 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.261 -2.415 -11.142 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.479 -3.606 -9.056 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.870 -3.374 -10.380 1.00 0.58 C ATOM 0 H TRP A1126 2.422 1.711 -7.450 1.00 0.22 H new ATOM 0 HA TRP A1126 0.253 0.069 -8.503 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.741 -0.569 -6.873 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.579 -1.768 -7.405 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.848 0.536 -10.239 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.536 -0.291 -12.014 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.171 -3.058 -7.450 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.563 -2.238 -12.164 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.979 -4.372 -8.481 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.668 -3.963 -10.808 1.00 0.58 H new ATOM 358 N VAL A1127 0.358 1.192 -5.520 1.00 0.19 N ATOM 359 CA VAL A1127 -0.266 1.215 -4.206 1.00 0.18 C ATOM 360 C VAL A1127 -1.763 1.450 -4.313 1.00 0.19 C ATOM 361 O VAL A1127 -2.202 2.448 -4.890 1.00 0.23 O ATOM 362 CB VAL A1127 0.359 2.301 -3.307 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.291 2.316 -1.932 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.857 2.088 -3.186 1.00 0.24 C ATOM 0 H VAL A1127 0.940 2.004 -5.726 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.091 0.239 -3.754 1.00 0.18 H new ATOM 0 HB VAL A1127 0.180 3.270 -3.772 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.170 3.091 -1.320 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.357 2.521 -2.035 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.153 1.346 -1.454 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.284 2.862 -2.549 1.00 0.24 H new ATOM 0 HG22 VAL A1127 2.051 1.109 -2.748 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.313 2.140 -4.175 1.00 0.24 H new ATOM 374 N CYS A1128 -2.534 0.511 -3.770 1.00 0.19 N ATOM 375 CA CYS A1128 -3.985 0.627 -3.723 1.00 0.26 C ATOM 376 C CYS A1128 -4.556 0.632 -5.140 1.00 0.27 C ATOM 377 O CYS A1128 -5.364 1.487 -5.508 1.00 0.37 O ATOM 378 CB CYS A1128 -4.380 1.895 -2.953 1.00 0.32 C ATOM 379 SG CYS A1128 -6.158 2.058 -2.589 1.00 0.58 S ATOM 0 H CYS A1128 -2.171 -0.346 -3.353 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.403 -0.232 -3.198 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -3.829 1.916 -2.013 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.062 2.764 -3.528 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.840 1.921 -3.687 1.00 0.58 H new ATOM 384 N ASP A1129 -4.120 -0.338 -5.930 1.00 0.25 N ATOM 385 CA ASP A1129 -4.534 -0.448 -7.326 1.00 0.30 C ATOM 386 C ASP A1129 -5.307 -1.745 -7.549 1.00 0.37 C ATOM 387 O ASP A1129 -5.475 -2.190 -8.684 1.00 0.41 O ATOM 388 CB ASP A1129 -3.307 -0.418 -8.241 1.00 0.31 C ATOM 389 CG ASP A1129 -2.610 -1.764 -8.330 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.314 -2.364 -7.272 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.354 -2.225 -9.463 1.00 0.46 O ATOM 0 H ASP A1129 -3.474 -1.067 -5.627 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.181 0.396 -7.563 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.611 -0.104 -9.240 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.602 0.328 -7.873 1.00 0.31 H new ATOM 396 N THR A1130 -5.757 -2.335 -6.443 1.00 0.45 N ATOM 397 CA THR A1130 -6.479 -3.614 -6.414 1.00 0.56 C ATOM 398 C THR A1130 -5.653 -4.764 -6.996 1.00 0.61 C ATOM 399 O THR A1130 -6.199 -5.735 -7.521 1.00 0.73 O ATOM 400 CB THR A1130 -7.883 -3.554 -7.083 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.804 -3.188 -8.468 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.775 -2.569 -6.350 1.00 0.65 C ATOM 0 H THR A1130 -5.628 -1.929 -5.516 1.00 0.45 H new ATOM 0 HA THR A1130 -6.644 -3.816 -5.356 1.00 0.56 H new ATOM 0 HB THR A1130 -8.310 -4.555 -7.022 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.865 -3.170 -8.748 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.753 -2.538 -6.829 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.889 -2.884 -5.313 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.324 -1.577 -6.381 1.00 0.65 H new ATOM 410 N ASP A1131 -4.333 -4.650 -6.889 1.00 0.59 N ATOM 411 CA ASP A1131 -3.432 -5.735 -7.266 1.00 0.69 C ATOM 412 C ASP A1131 -2.463 -6.024 -6.126 1.00 0.67 C ATOM 413 O ASP A1131 -1.923 -5.098 -5.513 1.00 0.53 O ATOM 414 CB ASP A1131 -2.653 -5.377 -8.533 1.00 0.75 C ATOM 415 CG ASP A1131 -1.759 -6.511 -9.007 1.00 0.92 C ATOM 416 OD1 ASP A1131 -2.239 -7.376 -9.772 1.00 1.21 O ATOM 417 OD2 ASP A1131 -0.574 -6.545 -8.622 1.00 0.92 O ATOM 0 H ASP A1131 -3.862 -3.814 -6.543 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.028 -6.625 -7.467 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.355 -5.116 -9.325 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.044 -4.493 -8.343 1.00 0.75 H new ATOM 422 N ASN A1132 -2.240 -7.299 -5.846 1.00 0.94 N ATOM 423 CA ASN A1132 -1.391 -7.704 -4.727 1.00 1.00 C ATOM 424 C ASN A1132 0.083 -7.718 -5.118 1.00 0.91 C ATOM 425 O ASN A1132 0.766 -8.739 -5.008 1.00 1.06 O ATOM 426 CB ASN A1132 -1.812 -9.078 -4.196 1.00 1.29 C ATOM 427 CG ASN A1132 -3.098 -9.029 -3.393 1.00 1.72 C ATOM 428 OD1 ASN A1132 -3.956 -8.175 -3.614 1.00 2.58 O ATOM 429 ND2 ASN A1132 -3.239 -9.950 -2.452 1.00 2.07 N ATOM 0 H ASN A1132 -2.634 -8.075 -6.377 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.521 -6.966 -3.935 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -1.938 -9.763 -5.034 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -1.014 -9.481 -3.572 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -4.083 -9.969 -1.879 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -2.504 -10.641 -2.300 1.00 2.07 H new ATOM 436 N ASP A1133 0.567 -6.573 -5.569 1.00 0.86 N ATOM 437 CA ASP A1133 1.978 -6.391 -5.902 1.00 0.77 C ATOM 438 C ASP A1133 2.854 -6.567 -4.668 1.00 0.78 C ATOM 439 O ASP A1133 3.950 -7.115 -4.753 1.00 1.28 O ATOM 440 CB ASP A1133 2.209 -5.011 -6.529 1.00 0.67 C ATOM 441 CG ASP A1133 1.153 -4.013 -6.121 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.025 -3.724 -4.920 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.472 -3.460 -6.994 1.00 1.09 O ATOM 0 H ASP A1133 -0.004 -5.741 -5.716 1.00 0.86 H new ATOM 0 HA ASP A1133 2.256 -7.154 -6.629 1.00 0.77 H new ATOM 0 HB2 ASP A1133 3.190 -4.640 -6.233 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.217 -5.104 -7.615 1.00 0.67 H new ATOM 448 N CYS A1134 2.365 -6.119 -3.516 1.00 0.76 N ATOM 449 CA CYS A1134 3.077 -6.320 -2.254 1.00 0.78 C ATOM 450 C CYS A1134 2.955 -7.760 -1.760 1.00 0.85 C ATOM 451 O CYS A1134 3.410 -8.088 -0.661 1.00 1.57 O ATOM 452 CB CYS A1134 2.545 -5.378 -1.173 1.00 0.82 C ATOM 453 SG CYS A1134 2.929 -3.623 -1.447 1.00 1.16 S ATOM 0 H CYS A1134 1.482 -5.616 -3.428 1.00 0.76 H new ATOM 0 HA CYS A1134 4.128 -6.102 -2.447 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.463 -5.494 -1.108 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.957 -5.681 -0.210 1.00 0.82 H new ATOM 458 N GLY A1135 2.334 -8.617 -2.561 1.00 1.17 N ATOM 459 CA GLY A1135 2.120 -9.991 -2.156 1.00 1.22 C ATOM 460 C GLY A1135 0.954 -10.119 -1.202 1.00 1.18 C ATOM 461 O GLY A1135 -0.090 -10.661 -1.553 1.00 1.68 O ATOM 0 H GLY A1135 1.974 -8.383 -3.486 1.00 1.17 H new ATOM 0 HA2 GLY A1135 1.938 -10.606 -3.037 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.023 -10.375 -1.681 1.00 1.22 H new ATOM 465 N ASP A1136 1.132 -9.604 0.007 1.00 1.02 N ATOM 466 CA ASP A1136 0.059 -9.554 0.994 1.00 1.11 C ATOM 467 C ASP A1136 -1.018 -8.573 0.557 1.00 0.93 C ATOM 468 O ASP A1136 -2.188 -8.699 0.916 1.00 1.35 O ATOM 469 CB ASP A1136 0.619 -9.146 2.361 1.00 1.44 C ATOM 470 CG ASP A1136 -0.451 -8.699 3.346 1.00 2.10 C ATOM 471 OD1 ASP A1136 -1.331 -9.516 3.689 1.00 2.47 O ATOM 472 OD2 ASP A1136 -0.417 -7.530 3.779 1.00 2.85 O ATOM 0 H ASP A1136 2.016 -9.212 0.331 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.385 -10.546 1.075 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.165 -9.988 2.787 1.00 1.44 H new ATOM 0 HB3 ASP A1136 1.337 -8.337 2.224 1.00 1.44 H new ATOM 477 N GLY A1137 -0.610 -7.619 -0.264 1.00 0.62 N ATOM 478 CA GLY A1137 -1.497 -6.548 -0.648 1.00 0.49 C ATOM 479 C GLY A1137 -1.560 -5.498 0.433 1.00 0.36 C ATOM 480 O GLY A1137 -2.588 -4.868 0.645 1.00 0.36 O ATOM 0 H GLY A1137 0.324 -7.569 -0.672 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.152 -6.099 -1.579 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.495 -6.945 -0.836 1.00 0.49 H new ATOM 484 N SER A1138 -0.446 -5.321 1.129 1.00 0.32 N ATOM 485 CA SER A1138 -0.371 -4.365 2.217 1.00 0.28 C ATOM 486 C SER A1138 -0.471 -2.936 1.704 1.00 0.25 C ATOM 487 O SER A1138 -0.890 -2.034 2.427 1.00 0.40 O ATOM 488 CB SER A1138 0.915 -4.576 3.009 1.00 0.33 C ATOM 489 OG SER A1138 2.018 -4.846 2.158 1.00 0.44 O ATOM 0 H SER A1138 0.420 -5.831 0.956 1.00 0.32 H new ATOM 0 HA SER A1138 -1.219 -4.531 2.881 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.125 -3.688 3.606 1.00 0.33 H new ATOM 0 HB3 SER A1138 0.782 -5.404 3.705 1.00 0.33 H new ATOM 0 HG SER A1138 2.425 -5.701 2.411 1.00 0.44 H new ATOM 495 N ASP A1139 -0.105 -2.744 0.448 1.00 0.18 N ATOM 496 CA ASP A1139 -0.275 -1.461 -0.214 1.00 0.18 C ATOM 497 C ASP A1139 -1.764 -1.175 -0.385 1.00 0.20 C ATOM 498 O ASP A1139 -2.199 -0.025 -0.418 1.00 0.29 O ATOM 499 CB ASP A1139 0.403 -1.485 -1.579 1.00 0.19 C ATOM 500 CG ASP A1139 -0.353 -2.335 -2.572 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.384 -3.575 -2.411 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.946 -1.763 -3.508 1.00 0.32 O ATOM 0 H ASP A1139 0.315 -3.466 -0.138 1.00 0.18 H new ATOM 0 HA ASP A1139 0.181 -0.679 0.393 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.485 -0.467 -1.961 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.418 -1.868 -1.473 1.00 0.19 H new ATOM 507 N GLU A1140 -2.535 -2.250 -0.485 1.00 0.22 N ATOM 508 CA GLU A1140 -3.976 -2.168 -0.642 1.00 0.27 C ATOM 509 C GLU A1140 -4.645 -1.976 0.714 1.00 0.31 C ATOM 510 O GLU A1140 -5.619 -1.233 0.841 1.00 0.44 O ATOM 511 CB GLU A1140 -4.505 -3.454 -1.284 1.00 0.29 C ATOM 512 CG GLU A1140 -3.825 -3.827 -2.593 1.00 0.29 C ATOM 513 CD GLU A1140 -4.149 -2.873 -3.719 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.278 -2.341 -3.741 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.280 -2.655 -4.594 1.00 0.28 O ATOM 0 H GLU A1140 -2.175 -3.204 -0.459 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.206 -1.316 -1.282 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.383 -4.275 -0.578 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.575 -3.344 -1.463 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.746 -3.849 -2.442 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.128 -4.834 -2.879 1.00 0.29 H new ATOM 522 N LYS A1141 -4.113 -2.657 1.729 1.00 0.30 N ATOM 523 CA LYS A1141 -4.692 -2.612 3.067 1.00 0.37 C ATOM 524 C LYS A1141 -4.366 -1.286 3.747 1.00 0.49 C ATOM 525 O LYS A1141 -5.120 -0.805 4.591 1.00 0.57 O ATOM 526 CB LYS A1141 -4.205 -3.805 3.909 1.00 0.47 C ATOM 527 CG LYS A1141 -2.835 -3.639 4.556 1.00 0.57 C ATOM 528 CD LYS A1141 -2.305 -4.981 5.051 1.00 0.76 C ATOM 529 CE LYS A1141 -1.041 -4.843 5.885 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.488 -6.174 6.265 1.00 1.55 N ATOM 0 H LYS A1141 -3.283 -3.245 1.648 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.776 -2.686 2.979 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.937 -3.995 4.694 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -4.182 -4.690 3.273 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.137 -3.210 3.837 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.903 -2.940 5.389 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.075 -5.474 5.645 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.102 -5.624 4.195 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.293 -4.284 5.323 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -1.259 -4.268 6.785 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 0.470 -6.054 6.652 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.100 -6.612 6.983 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -0.448 -6.786 5.425 1.00 1.55 H new ATOM 544 N ASN A1142 -3.251 -0.688 3.351 1.00 0.60 N ATOM 545 CA ASN A1142 -2.856 0.619 3.860 1.00 0.81 C ATOM 546 C ASN A1142 -3.369 1.708 2.918 1.00 0.91 C ATOM 547 O ASN A1142 -2.612 2.542 2.423 1.00 1.44 O ATOM 548 CB ASN A1142 -1.328 0.690 4.006 1.00 1.07 C ATOM 549 CG ASN A1142 -0.854 1.887 4.815 1.00 1.37 C ATOM 550 OD1 ASN A1142 -0.551 2.949 4.275 1.00 2.05 O ATOM 551 ND2 ASN A1142 -0.776 1.718 6.123 1.00 1.92 N ATOM 0 H ASN A1142 -2.601 -1.089 2.675 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.295 0.776 4.845 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -0.973 -0.224 4.482 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -0.877 0.729 3.014 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.456 2.482 6.718 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -1.035 0.823 6.538 1.00 1.92 H new